methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate

C22H28N2O3 — CID 5239608

IUPACmethyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CN3CCC(C)CC3)c2C)cc1
InChIInChI=1S/C22H28N2O3/c1-15-9-11-23(12-10-15)14-21(25)20-13-16(2)24(17(20)3)19-7-5-18(6-8-19)22(26)27-4/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyCLMJNQLZLXMONX-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.80
Rot. Bonds5

About methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate (PubChem CID 5239608) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate
PubChem CID5239608
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CN3CCC(C)CC3)c2C)cc1
InChIInChI=1S/C22H28N2O3/c1-15-9-11-23(12-10-15)14-21(25)20-13-16(2)24(17(20)3)19-7-5-18(6-8-19)22(26)27-4/h5-8,13,15H,9-12,14H2,1-4H3
InChIKeyCLMJNQLZLXMONX-UHFFFAOYSA-N
XLogP3.80
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3263391
methyl 4-[2,5-dimethyl-3-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 29174732
4-[3-[2-(3,5-dimethylpiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 53355925
methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate
CID 32828508
1-[2,5-dimethyl-1-(4-pentylphenyl)pyrrol-3-yl]-2-(4-methoxypiperidin-1-yl)ethanone
CID 123866117
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339
methyl 1-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 26299016
methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 5149585
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 46822705

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate (CID 5239608) is methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CN3CCC(C)CC3)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate?
The InChIKey is CLMJNQLZLXMONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15-9-11-23(12-10-15)14-21(25)20-13-16(2)24(17(20)3)19-7-5-18(6-8-19)22(26)27-4/h5-8,13,15H,9-12,14H2,1-4H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate has a molecular weight of 368.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-(4-methylpiperidin-1-yl)acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 5239608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).